data_CJ2 # _chem_comp.id CJ2 _chem_comp.name "3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F3 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-27 _chem_comp.pdbx_modified_date 2018-03-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 392.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJ2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6F2U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal CJ2 C10 C1 C 0 1 Y N N -68.975 -71.701 -102.063 -5.025 -1.131 1.484 C10 CJ2 1 CJ2 C11 C2 C 0 1 Y N N -68.419 -73.525 -100.607 -4.716 -1.933 -0.759 C11 CJ2 2 CJ2 C14 C3 C 0 1 N N N -67.038 -70.158 -100.882 -7.155 -3.100 -0.755 C14 CJ2 3 CJ2 C16 C4 C 0 1 N N N -69.811 -77.330 -102.037 0.688 2.070 0.105 C16 CJ2 4 CJ2 C20 C5 C 0 1 Y N N -69.444 -79.477 -99.835 3.347 1.551 0.977 C20 CJ2 5 CJ2 C22 C6 C 0 1 Y N N -69.411 -80.010 -98.554 4.703 1.311 1.082 C22 CJ2 6 CJ2 C23 C7 C 0 1 Y N N -67.684 -78.443 -97.926 4.402 -0.857 0.106 C23 CJ2 7 CJ2 C24 C8 C 0 1 Y N N -68.534 -79.496 -97.610 5.230 0.109 0.647 C24 CJ2 8 CJ2 C25 C9 C 0 1 N N N -66.701 -77.856 -96.907 4.981 -2.166 -0.367 C25 CJ2 9 CJ2 C01 C10 C 0 1 Y N N -69.024 -77.146 -104.571 -1.329 3.482 -0.591 C01 CJ2 10 CJ2 C02 C11 C 0 1 Y N N -69.755 -76.699 -103.424 -0.731 2.297 -0.186 C02 CJ2 11 CJ2 C06 C12 C 0 1 N N N -71.183 -74.726 -102.978 -1.625 -0.027 0.271 C06 CJ2 12 CJ2 C07 C13 C 0 1 Y N N -70.147 -73.808 -102.287 -2.990 -0.664 0.311 C07 CJ2 13 CJ2 C08 C14 C 0 1 Y N N -69.929 -72.497 -102.703 -3.771 -0.552 1.447 C08 CJ2 14 CJ2 C09 C15 C 0 1 Y N N -69.374 -74.304 -101.243 -3.465 -1.348 -0.793 C09 CJ2 15 CJ2 C12 C16 C 0 1 Y N N -68.217 -72.212 -101.013 -5.500 -1.826 0.381 C12 CJ2 16 CJ2 C19 C17 C 0 1 Y N N -68.595 -78.425 -100.146 2.512 0.581 0.438 C19 CJ2 17 CJ2 C21 C18 C 0 1 Y N N -67.725 -77.910 -99.197 3.044 -0.628 0.007 C21 CJ2 18 CJ2 F26 F1 F 0 1 N N N -65.691 -78.742 -96.673 6.364 -2.168 -0.155 F26 CJ2 19 CJ2 F27 F2 F 0 1 N N N -66.141 -76.703 -97.394 4.398 -3.218 0.348 F27 CJ2 20 CJ2 F28 F3 F 0 1 N N N -67.351 -77.614 -95.731 4.718 -2.327 -1.731 F28 CJ2 21 CJ2 N03 N1 N 0 1 Y N N -69.260 -76.262 -105.553 -2.630 3.210 -0.734 N03 CJ2 22 CJ2 N04 N2 N 0 1 Y N N -70.362 -75.580 -103.815 -1.755 1.380 -0.116 N04 CJ2 23 CJ2 N05 N3 N 0 1 Y N N -70.058 -75.333 -105.069 -2.845 1.976 -0.449 N05 CJ2 24 CJ2 N18 N4 N 0 1 N N N -68.586 -77.826 -101.472 1.138 0.820 0.329 N18 CJ2 25 CJ2 O13 O1 O 0 1 N N N -67.244 -71.440 -100.348 -6.731 -2.401 0.417 O13 CJ2 26 CJ2 O15 O2 O 0 1 N N N -68.216 -78.273 -104.669 -0.718 4.676 -0.796 O15 CJ2 27 CJ2 O17 O3 O 0 1 N N N -70.825 -77.394 -101.428 1.459 3.011 0.143 O17 CJ2 28 CJ2 H1 H1 H 0 1 N N N -68.825 -70.681 -102.386 -5.633 -1.046 2.372 H1 CJ2 29 CJ2 H2 H2 H 0 1 N N N -67.834 -73.938 -99.798 -5.084 -2.473 -1.619 H2 CJ2 30 CJ2 H3 H3 H 0 1 N N N -66.265 -69.637 -100.298 -8.152 -3.509 -0.593 H3 CJ2 31 CJ2 H4 H4 H 0 1 N N N -66.710 -70.245 -101.928 -7.178 -2.412 -1.600 H4 CJ2 32 CJ2 H5 H5 H 0 1 N N N -67.977 -69.587 -100.838 -6.459 -3.911 -0.966 H5 CJ2 33 CJ2 H6 H6 H 0 1 N N N -70.120 -79.875 -100.578 2.936 2.490 1.317 H6 CJ2 34 CJ2 H7 H7 H 0 1 N N N -70.069 -80.826 -98.292 5.352 2.063 1.505 H7 CJ2 35 CJ2 H8 H8 H 0 1 N N N -68.512 -79.920 -96.617 6.291 -0.076 0.731 H8 CJ2 36 CJ2 H10 H10 H 0 1 N N N -71.888 -74.139 -103.585 -1.165 -0.092 1.257 H10 CJ2 37 CJ2 H11 H11 H 0 1 N N N -71.741 -75.318 -102.238 -1.002 -0.548 -0.456 H11 CJ2 38 CJ2 H12 H12 H 0 1 N N N -70.501 -72.093 -103.525 -3.401 -0.011 2.305 H12 CJ2 39 CJ2 H13 H13 H 0 1 N N N -69.521 -75.324 -100.919 -2.858 -1.424 -1.683 H13 CJ2 40 CJ2 H14 H14 H 0 1 N N N -67.076 -77.086 -99.455 2.397 -1.384 -0.413 H14 CJ2 41 CJ2 H15 H15 H 0 1 N N N -67.732 -77.760 -101.988 0.510 0.086 0.416 H15 CJ2 42 CJ2 H9 H9 H 0 1 N N N -67.851 -78.326 -105.544 -0.399 4.805 -1.699 H9 CJ2 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CJ2 N03 N05 DOUB Y N 1 CJ2 N03 C01 SING Y N 2 CJ2 N05 N04 SING Y N 3 CJ2 O15 C01 SING N N 4 CJ2 C01 C02 DOUB Y N 5 CJ2 N04 C02 SING Y N 6 CJ2 N04 C06 SING N N 7 CJ2 C02 C16 SING N N 8 CJ2 C06 C07 SING N N 9 CJ2 C08 C07 DOUB Y N 10 CJ2 C08 C10 SING Y N 11 CJ2 C07 C09 SING Y N 12 CJ2 C10 C12 DOUB Y N 13 CJ2 C16 N18 SING N N 14 CJ2 C16 O17 DOUB N N 15 CJ2 N18 C19 SING N N 16 CJ2 C09 C11 DOUB Y N 17 CJ2 C12 C11 SING Y N 18 CJ2 C12 O13 SING N N 19 CJ2 C14 O13 SING N N 20 CJ2 C19 C20 DOUB Y N 21 CJ2 C19 C21 SING Y N 22 CJ2 C20 C22 SING Y N 23 CJ2 C21 C23 DOUB Y N 24 CJ2 C22 C24 DOUB Y N 25 CJ2 C23 C24 SING Y N 26 CJ2 C23 C25 SING N N 27 CJ2 F27 C25 SING N N 28 CJ2 C25 F26 SING N N 29 CJ2 C25 F28 SING N N 30 CJ2 C10 H1 SING N N 31 CJ2 C11 H2 SING N N 32 CJ2 C14 H3 SING N N 33 CJ2 C14 H4 SING N N 34 CJ2 C14 H5 SING N N 35 CJ2 C20 H6 SING N N 36 CJ2 C22 H7 SING N N 37 CJ2 C24 H8 SING N N 38 CJ2 C06 H10 SING N N 39 CJ2 C06 H11 SING N N 40 CJ2 C08 H12 SING N N 41 CJ2 C09 H13 SING N N 42 CJ2 C21 H14 SING N N 43 CJ2 N18 H15 SING N N 44 CJ2 O15 H9 SING N N 45 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CJ2 InChI InChI 1.03 "InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)" CJ2 InChIKey InChI 1.03 IMCLZLUHJZCWCW-UHFFFAOYSA-N CJ2 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1" CJ2 SMILES CACTVS 3.385 "COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1" CJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3)C(F)(F)F" CJ2 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3)C(F)(F)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier CJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJ2 "Create component" 2017-11-27 EBI CJ2 "Other modification" 2017-12-21 EBI CJ2 "Initial release" 2018-04-04 RCSB #